[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexyl]methanol

C19H27NO3 — CID 91434227

IUPAC[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexyl]methanol
SMILESOCC1CCC(NC(CC2=CC=CCC2)C2=COC=CO2)CC1
InChIInChI=1S/C19H27NO3/c21-13-16-6-8-17(9-7-16)20-18(19-14-22-10-11-23-19)12-15-4-2-1-3-5-15/h1-2,4,10-11,14,16-18,20-21H,3,5-9,12-13H2
InChIKeyAZPMUZQMETUCKI-UHFFFAOYSA-N
MW317.43 g/mol
LogP3.52
Rot. Bonds6

About [4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexyl]methanol

[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexyl]methanol (PubChem CID 91434227) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexyl]methanol.

Molecular Properties

Compound Name[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexyl]methanol
PubChem CID91434227
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexyl]methanol
SMILESOCC1CCC(NC(CC2=CC=CCC2)C2=COC=CO2)CC1
InChIInChI=1S/C19H27NO3/c21-13-16-6-8-17(9-7-16)20-18(19-14-22-10-11-23-19)12-15-4-2-1-3-5-15/h1-2,4,10-11,14,16-18,20-21H,3,5-9,12-13H2
InChIKeyAZPMUZQMETUCKI-UHFFFAOYSA-N
XLogP3.52
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexyl]methanol?
The IUPAC name of [4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexyl]methanol (CID 91434227) is [4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexyl]methanol.
What is the SMILES notation for [4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexyl]methanol?
The canonical SMILES for [4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexyl]methanol is OCC1CCC(NC(CC2=CC=CCC2)C2=COC=CO2)CC1.
What is the InChIKey of [4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexyl]methanol?
The InChIKey is AZPMUZQMETUCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c21-13-16-6-8-17(9-7-16)20-18(19-14-22-10-11-23-19)12-15-4-2-1-3-5-15/h1-2,4,10-11,14,16-18,20-21H,3,5-9,12-13H2.
What are the key properties of [4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexyl]methanol?
[4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexyl]methanol has a molecular weight of 317.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-cyclohexa-1,3-dien-1-yl-1-(1,4-dioxin-2-yl)ethyl]amino]cyclohexyl]methanol is sourced from PubChem (CID 91434227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).